1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 833887
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nn(c1=O)Cc1n(ccn1)CC)C1CNCCC1)c1ccccc1
• Canonical SMILES: CCn1ccnc1Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C19H24N6O/c1-2-23-12-11-21-17(23)14-24-19(26)25(16-8-4-3-5-9-16)18(22-24)15-7-6-10-20-13-15/h3-5,8-9,11-12,15,20H,2,6-7,10,13-14H2,1H3
• InChIKey: FILQXFBNCSBRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(1-ethylimidazol-2-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 摩尔折射率: 99.5539 cm^3
• 极化性: 38.19509 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.016787
• LogD (pH = 7.4): 0.052971777
• Log P: 2.0645912

Provided by Chembridge

• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.35